Molecule

ID:94696

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₄O
Molecular Mass
270.2105696
Exact Mass
270.07284559
Charge
0
InChI
InChI=1S/C11H9F3N4O/c12-11(13,14)9-8(10(19)17-15)6-16-18(9)7-4-2-1-3-5-7/h1-6H,15H2,(H,17,19)
InChIKey
HHPIIZJILLCOBV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
Isomeric Smiles
n1cc(c(n1c1ccccc1)C(F)(F)F)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.972722
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4105139
LogD (pH = 7.4)
1.4110609
Log P
1.4110786
Molar Refractivity
63.8334
Polarizability
22.864594
Polar Surface Area
72.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation